tert-butyl N-[2-[[2-[(1-phenylpiperidin-4-yl)amino]pyrimidine-5-carbonyl]amino]-4-thiophen-2-ylphenyl]carbamate

C31H34N6O3S — CID 121405199

IUPACtert-butyl N-[2-[[2-[(1-phenylpiperidin-4-yl)amino]pyrimidine-5-carbonyl]amino]-4-thiophen-2-ylphenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccc(-c2cccs2)cc1NC(=O)c1cnc(NC2CCN(c3ccccc3)CC2)nc1
InChIInChI=1S/C31H34N6O3S/c1-31(2,3)40-30(39)36-25-12-11-21(27-10-7-17-41-27)18-26(25)35-28(38)22-19-32-29(33-20-22)34-23-13-15-37(16-14-23)24-8-5-4-6-9-24/h4-12,17-20,23H,13-16H2,1-3H3,(H,35,38)(H,36,39)(H,32,33,34)
InChIKeyCNZIYEDHWISNPP-UHFFFAOYSA-N
MW570.72 g/mol
LogP6.89
Rot. Bonds7

About tert-butyl N-[2-[[2-[(1-phenylpiperidin-4-yl)amino]pyrimidine-5-carbonyl]amino]-4-thiophen-2-ylphenyl]carbamate

tert-butyl N-[2-[[2-[(1-phenylpiperidin-4-yl)amino]pyrimidine-5-carbonyl]amino]-4-thiophen-2-ylphenyl]carbamate (PubChem CID 121405199) has the molecular formula C31H34N6O3S and a molecular weight of 570.72 g/mol. Its IUPAC name is tert-butyl N-[2-[[2-[(1-phenylpiperidin-4-yl)amino]pyrimidine-5-carbonyl]amino]-4-thiophen-2-ylphenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[[2-[(1-phenylpiperidin-4-yl)amino]pyrimidine-5-carbonyl]amino]-4-thiophen-2-ylphenyl]carbamate
PubChem CID121405199
Molecular FormulaC31H34N6O3S
Molecular Weight570.72 g/mol
Exact Mass570.24
IUPAC Nametert-butyl N-[2-[[2-[(1-phenylpiperidin-4-yl)amino]pyrimidine-5-carbonyl]amino]-4-thiophen-2-ylphenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccc(-c2cccs2)cc1NC(=O)c1cnc(NC2CCN(c3ccccc3)CC2)nc1
InChIInChI=1S/C31H34N6O3S/c1-31(2,3)40-30(39)36-25-12-11-21(27-10-7-17-41-27)18-26(25)35-28(38)22-19-32-29(33-20-22)34-23-13-15-37(16-14-23)24-8-5-4-6-9-24/h4-12,17-20,23H,13-16H2,1-3H3,(H,35,38)(H,36,39)(H,32,33,34)
InChIKeyCNZIYEDHWISNPP-UHFFFAOYSA-N
XLogP6.89
TPSA108.48 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.72
LogP ≤ 56.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[2-[(1-phenylpiperidin-4-yl)amino]pyrimidine-5-carbonyl]amino]-4-thiophen-2-ylphenyl]carbamate?
The IUPAC name of tert-butyl N-[2-[[2-[(1-phenylpiperidin-4-yl)amino]pyrimidine-5-carbonyl]amino]-4-thiophen-2-ylphenyl]carbamate (CID 121405199) is tert-butyl N-[2-[[2-[(1-phenylpiperidin-4-yl)amino]pyrimidine-5-carbonyl]amino]-4-thiophen-2-ylphenyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[[2-[(1-phenylpiperidin-4-yl)amino]pyrimidine-5-carbonyl]amino]-4-thiophen-2-ylphenyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[[2-[(1-phenylpiperidin-4-yl)amino]pyrimidine-5-carbonyl]amino]-4-thiophen-2-ylphenyl]carbamate is CC(C)(C)OC(=O)Nc1ccc(-c2cccs2)cc1NC(=O)c1cnc(NC2CCN(c3ccccc3)CC2)nc1.
What is the InChIKey of tert-butyl N-[2-[[2-[(1-phenylpiperidin-4-yl)amino]pyrimidine-5-carbonyl]amino]-4-thiophen-2-ylphenyl]carbamate?
The InChIKey is CNZIYEDHWISNPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34N6O3S/c1-31(2,3)40-30(39)36-25-12-11-21(27-10-7-17-41-27)18-26(25)35-28(38)22-19-32-29(33-20-22)34-23-13-15-37(16-14-23)24-8-5-4-6-9-24/h4-12,17-20,23H,13-16H2,1-3H3,(H,35,38)(H,36,39)(H,32,33,34).
What are the key properties of tert-butyl N-[2-[[2-[(1-phenylpiperidin-4-yl)amino]pyrimidine-5-carbonyl]amino]-4-thiophen-2-ylphenyl]carbamate?
tert-butyl N-[2-[[2-[(1-phenylpiperidin-4-yl)amino]pyrimidine-5-carbonyl]amino]-4-thiophen-2-ylphenyl]carbamate has a molecular weight of 570.72 g/mol, XLogP of 6.89, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[[2-[(1-phenylpiperidin-4-yl)amino]pyrimidine-5-carbonyl]amino]-4-thiophen-2-ylphenyl]carbamate is sourced from PubChem (CID 121405199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).